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Information card for entry 8102206
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| Coordinates | 8102206.cif |
|---|---|
| External links | PubChem |
| Chemical name | 1-(2,3-dimethylphenyl)piperazine dihydrogendiphosphate |
|---|---|
| Formula | C24 H40 N4 O7 P2 |
| Calculated formula | C24 H40 N4 O7 P2 |
| SMILES | P(=O)(O)(OP(=O)(O)[O-])[O-].N1(c2c(c(ccc2)C)C)CC[NH2+]CC1.N1(c2c(c(ccc2)C)C)CC[NH2+]CC1 |
| Title of publication | Crystal structure of 1-(2,3-dimethylphenyl)piperazinium dihydrogendiphosphate, [C~12~H~19~N~2~]~2~[H~2~P~2~O~7~] |
| Authors of publication | Mechergui, Jalloul; Belam, Wahid; Rzaigui, Mohamed |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2007 |
| Journal volume | 222 |
| Journal issue | 4 |
| Pages of publication | 412 - 414 |
| a | 6.227 ± 0.005 Å |
| b | 12.962 ± 0.003 Å |
| c | 17.327 ± 0.006 Å |
| α | 94.65 ± 0.02° |
| β | 98.41 ± 0.05° |
| γ | 97.48 ± 0.05° |
| Cell volume | 1364.6 ± 1.3 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.089 |
| Residual factor for significantly intense reflections | 0.0489 |
| Weighted residual factors for significantly intense reflections | 0.1153 |
| Weighted residual factors for all reflections included in the refinement | 0.1316 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.017 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301880 (current) | 2025-08-23 | Add cross-references to PubChem compounds in COD range 8/ Each referenced PubChem compound corresponds to the full crystal structure. |
8102206.cif |
| 194048 | 2017-03-07 | cif/8/10/ (antanas@echidna.ibt.lt) Moving the '_geom_hbond_site_symmetry_A' data name to the end of the '_geom_hbond' loop based on loop values in entries 8102206, 8102199. |
8102206.cif |
| 176728 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 8. |
8102206.cif |
| 108390 | 2014-03-31 | cif/8/ (antanas@lokys.ibt.lt) Adding and updating bibliographic information: volume, authors, issue, first page, last page. |
8102206.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
8102206.cif |
| 12945 | 2011-03-06 | ../uploads/cif-deposit/cod/cif Adding structures of 8102206 via cif-deposit CGI script. |
8102206.cif |
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Users of the data should acknowledge the original authors of the
structural data.